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Ab initio studies of structure and magnetic structure in YCo3H2

Cui, XY, Liu, J, Morrison, I and Ross, DK 2006, 'Ab initio studies of structure and magnetic structure in YCo3H2' , ChemInform, 37 (9) , pp. 136-139.

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Abstract

We present an ab initio density functional study of magnetic phase transitions in the YCo3H2 system. The augmented plane wave and local orbital method as employed in the WIEN2K code is used to predict the structure and electronic structure of this compound. Comparison is made with recent X-ray diffraction and magnetization studies. The calculations suggest that the YCo3H2 system is ferrimagnetic in character. Further, fixed spin moment calculations are used to predict and interpret magnetic phase transitions observed in externally applied magnetic fields.

Item Type: Article
Additional Information: Article also published in Journal of Alloys and Compounds, vol. 404-406, pp.136-139, 2005
Uncontrolled Keywords: Intermetallics, hydrogen storage materials, electronic band structure, magnetically ordered materials
Themes: Subjects / Themes > Q Science > QD Chemistry
Subjects outside of the University Themes
Schools: Schools > School of Computing, Science and Engineering
Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre (SIRC)
Journal or Publication Title: ChemInform
Publisher: Wiley-VCH Verlag Berlin
Refereed: Yes
ISSN: 09317597
Depositing User: H Kenna
Date Deposited: 23 Aug 2007 10:08
Last Modified: 01 Dec 2015 00:01
URI: http://usir.salford.ac.uk/id/eprint/325

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